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General refactoring for increased modularity and separation of concerns - #605

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alexpBCR wants to merge 1 commit into
sokrypton:mainfrom
alexpBCR:colabfold-refactoring
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alexpBCR wants to merge 1 commit into
sokrypton:mainfrom
alexpBCR:colabfold-refactoring

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@alexpBCR

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Added Features:

  • Allow passing a max-template-date as an argument on colabfold batch
  • Additional logging to allow better debuggability
  • Log calling parameters on colabfold's scripts internal functions
  • Create batches of msas before calling structure prediction on very high number sequence runs
  • Make changes to support one .m8 template file per sequence on the structure prediction step (colabfold batch)

Although this seems like a very large change, functionality as well as usage of the tool from the user's perspective is still exactly the same.
All tests passing.

- Additional logging to allow better debuggability
- Log calling parameters on colabfold's scripts internal functions
- Create batches of msas before calling structure prediction on very high number
  sequence runs
- Make changes to support one .m8 template file per sequence on the
  structure prediction step (colabfold batch)
- General refactoring by separating functionality into functions thus
  increasing modularity and separation of concerns
@alexpBCR
alexpBCR force-pushed the colabfold-refactoring branch from 9453519 to 68072a6 Compare April 16, 2024 16:26
@milot-mirdita

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First of all, thanks a lot!

I just want to give the heads up that this might take a bit to review as the PR is rather big (and us being permanently busy doesn't help either).

@alexpBCR

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No problem! Let me know if you need any clarifications

@martin-steinegger

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@milot-mirdita should we merge this?

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